Project name: query_structure

Chain sequence(s)	A: VSSVPTKLEVVAATPTSLLISWDAPAVTVHYYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYTITVYALYGSLYYDYPSPISINYRT
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:16)

• Minimal score value: -2.7107
• Maximal score value: 2.3203
• Average score: -0.4005
• Total score value: -37.2464

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
1	V	A	1.7926
2	S	A	0.7689
3	S	A	0.6912
4	V	A	0.4685
5	P	A	0.0000
6	T	A	-1.6937
7	K	A	-2.6898
8	L	A	0.0000
9	E	A	-1.9238
10	V	A	0.0974
11	V	A	1.5376
12	A	A	0.8967
13	A	A	0.3208
14	T	A	-0.3368
15	P	A	-1.1167
16	T	A	-0.9901
17	S	A	-0.5254
18	L	A	0.0000
19	L	A	0.7502
20	I	A	0.0000
21	S	A	-0.9799
22	W	A	0.0000
23	D	A	-2.6937
24	A	A	-1.3021
25	P	A	0.0459
26	A	A	0.4484
27	V	A	0.7727
28	T	A	0.0908
29	V	A	0.0000
30	H	A	-0.7135
31	Y	A	0.0507
32	Y	A	0.0000
33	V	A	0.0000
34	I	A	0.0000
35	T	A	-0.4896
36	Y	A	-0.3682
37	G	A	0.0000
38	E	A	-1.7263
39	T	A	-1.4067
40	G	A	-1.3092
41	G	A	-1.4842
42	N	A	-1.5548
43	S	A	-0.8871
44	P	A	-0.3876
45	V	A	0.3292
46	Q	A	-1.0445
47	E	A	-1.6455
48	F	A	-0.6183
49	T	A	0.0090
50	V	A	0.0000
51	P	A	-0.6829
52	G	A	-0.7528
53	S	A	-1.1880
54	K	A	-2.0896
55	S	A	-1.3727
56	T	A	-0.7698
57	A	A	0.0000
58	T	A	0.2412
59	I	A	0.0000
60	S	A	-0.6587
61	G	A	-1.0274
62	L	A	0.0000
63	K	A	-2.4208
64	P	A	-1.7075
65	G	A	-1.5407
66	V	A	-1.6078
67	D	A	-2.5163
68	Y	A	0.0000
69	T	A	-0.8750
70	I	A	0.0000
71	T	A	-0.0996
72	V	A	0.0000
73	Y	A	0.5801
74	A	A	0.0000
75	L	A	0.8864
76	Y	A	0.6874
77	G	A	0.3552
78	S	A	0.7009
79	L	A	2.1321
80	Y	A	2.3203
81	Y	A	1.7154
82	D	A	-0.1512
83	Y	A	0.6619
84	P	A	0.0000
85	S	A	-0.2217
86	P	A	0.1033
87	I	A	0.0324
88	S	A	-0.5505
89	I	A	-0.7231
90	N	A	-1.8359
91	Y	A	-1.6146
92	R	A	-2.7107
93	T	A	-1.7288